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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -324.2047777 | -324.3843094 | 0.1795317 | 0.0000000 | 324.3843094 | ||||||
cm-1 | 53.7 | 77.1 | -23.4 | ||||||||
eV | -8822.061 | 0.007 | -8822.054 | -8826.946 | 0.010 | -8826.936 | 4.885 | -0.003 | 4.882 | 0.000 | 8826.946 |